[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,9R)-2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl]methoxy]oxan-2-yl]methyl acetate

C29H34O13 — CID 162898113

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,9R)-2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl]methoxy]oxan-2-yl]methyl acetate
SMILESC=C1C(=O)O[C@]23C[C@H]1CCC(CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)=C2C(=O)C=C3C
InChIInChI=1S/C29H34O13/c1-13-9-21(34)23-20(8-7-19-10-29(13,23)42-27(35)14(19)2)11-37-28-26(40-18(6)33)25(39-17(5)32)24(38-16(4)31)22(41-28)12-36-15(3)30/h9,19,22,24-26,28H,2,7-8,10-12H2,1,3-6H3/t19-,22-,24-,25+,26-,28-,29+/m1/s1
InChIKeyGLDYLABCXXLGAK-RXDMJVBOSA-N
MW590.58 g/mol
LogP1.56
Rot. Bonds8

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,9R)-2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl]methoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,9R)-2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl]methoxy]oxan-2-yl]methyl acetate (PubChem CID 162898113) has the molecular formula C29H34O13 and a molecular weight of 590.58 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,9R)-2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl]methoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,9R)-2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl]methoxy]oxan-2-yl]methyl acetate
PubChem CID162898113
Molecular FormulaC29H34O13
Molecular Weight590.58 g/mol
Exact Mass590.20
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,9R)-2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl]methoxy]oxan-2-yl]methyl acetate
SMILESC=C1C(=O)O[C@]23C[C@H]1CCC(CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)=C2C(=O)C=C3C
InChIInChI=1S/C29H34O13/c1-13-9-21(34)23-20(8-7-19-10-29(13,23)42-27(35)14(19)2)11-37-28-26(40-18(6)33)25(39-17(5)32)24(38-16(4)31)22(41-28)12-36-15(3)30/h9,19,22,24-26,28H,2,7-8,10-12H2,1,3-6H3/t19-,22-,24-,25+,26-,28-,29+/m1/s1
InChIKeyGLDYLABCXXLGAK-RXDMJVBOSA-N
XLogP1.56
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.58
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,9R)-2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl]methoxy]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,9R)-2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl]methoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,9R)-2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl]methoxy]oxan-2-yl]methyl acetate (CID 162898113) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,9R)-2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl]methoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,9R)-2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl]methoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,9R)-2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl]methoxy]oxan-2-yl]methyl acetate is C=C1C(=O)O[C@]23C[C@H]1CCC(CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)=C2C(=O)C=C3C.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,9R)-2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl]methoxy]oxan-2-yl]methyl acetate?
The InChIKey is GLDYLABCXXLGAK-RXDMJVBOSA-N. The full InChI is InChI=1S/C29H34O13/c1-13-9-21(34)23-20(8-7-19-10-29(13,23)42-27(35)14(19)2)11-37-28-26(40-18(6)33)25(39-17(5)32)24(38-16(4)31)22(41-28)12-36-15(3)30/h9,19,22,24-26,28H,2,7-8,10-12H2,1,3-6H3/t19-,22-,24-,25+,26-,28-,29+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,9R)-2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl]methoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,9R)-2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl]methoxy]oxan-2-yl]methyl acetate has a molecular weight of 590.58 g/mol, XLogP of 1.56, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,9R)-2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl]methoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 162898113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).